ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3968269

CC[N+](C)(CC)CCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N

Chemical ID:

3968269

Name [?]:

3-(3,8-diamino-6-phenyl-phenanthridin-5-yl)propyl-diethyl-methyl-ammonium

SMILES [?]:

CC[N+](C)(CC)CCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N

InChi [?]:

InChI=1/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1

InChi Info:

AuxInfo=1/5/N:1,6,4,2,5,27,26,28,8,25,29,19,14,18,15,9,7,21,12,24,20,13,17,16,22,11,23,30,31,10,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:31+1/rA:31nCCN+CCCCCCN+CCCCCCCCCCCCCCCCCCCNN/rB:s1;s2;s3;s3;s5;s3;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s19;d20;d17s21;d10s22;s23;s24;d25;s26;d27;d24s28;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₄₊₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-67.0558
Area:	622.057
Solvation:	-82.6073
Coulombic:	39.0442

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	414.586
H-Bond Donors:	4
H-Bond Acceptors:	3
XLogP:	2.95
LogP (Chemaxon):	-4.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value